(3-ethyl-5-methyl-1,2-oxazol-4-yl)-[(3S)-3-[5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]piperidin-1-yl]methanone

C20H21F3N4O2 — CID 92588311

IUPAC(3-ethyl-5-methyl-1,2-oxazol-4-yl)-[(3S)-3-[5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]piperidin-1-yl]methanone
SMILESCCc1noc(C)c1C(=O)N1CCC[C@H](c2cc3nc(C(F)(F)F)ccc3[nH]2)C1
InChIInChI=1S/C20H21F3N4O2/c1-3-13-18(11(2)29-26-13)19(28)27-8-4-5-12(10-27)15-9-16-14(24-15)6-7-17(25-16)20(21,22)23/h6-7,9,12,24H,3-5,8,10H2,1-2H3/t12-/m0/s1
InChIKeyWPEAXJPLSHODBG-LBPRGKRZSA-N
MW406.41 g/mol
LogP4.46
Rot. Bonds3

About (3-ethyl-5-methyl-1,2-oxazol-4-yl)-[(3S)-3-[5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]piperidin-1-yl]methanone

(3-ethyl-5-methyl-1,2-oxazol-4-yl)-[(3S)-3-[5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]piperidin-1-yl]methanone (PubChem CID 92588311) has the molecular formula C20H21F3N4O2 and a molecular weight of 406.41 g/mol. Its IUPAC name is (3-ethyl-5-methyl-1,2-oxazol-4-yl)-[(3S)-3-[5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(3-ethyl-5-methyl-1,2-oxazol-4-yl)-[(3S)-3-[5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]piperidin-1-yl]methanone
PubChem CID92588311
Molecular FormulaC20H21F3N4O2
Molecular Weight406.41 g/mol
Exact Mass406.16
IUPAC Name(3-ethyl-5-methyl-1,2-oxazol-4-yl)-[(3S)-3-[5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]piperidin-1-yl]methanone
SMILESCCc1noc(C)c1C(=O)N1CCC[C@H](c2cc3nc(C(F)(F)F)ccc3[nH]2)C1
InChIInChI=1S/C20H21F3N4O2/c1-3-13-18(11(2)29-26-13)19(28)27-8-4-5-12(10-27)15-9-16-14(24-15)6-7-17(25-16)20(21,22)23/h6-7,9,12,24H,3-5,8,10H2,1-2H3/t12-/m0/s1
InChIKeyWPEAXJPLSHODBG-LBPRGKRZSA-N
XLogP4.46
TPSA75.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.41
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(5-ethyl-3-methyl-1,2-oxazol-4-yl)-[(3R)-3-[5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]piperidin-1-yl]methanone
CID 92588234
1,4,6-trimethyl-3-[(3S)-3-[5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]piperidine-1-carbonyl]pyridin-2-one
CID 92602607
(6-methyl-1H-indol-2-yl)-[(3R)-3-[5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]piperidin-1-yl]methanone
CID 92560376
[4-(ethoxymethyl)phenyl]-[3-[5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]piperidin-1-yl]methanone
CID 110236430
2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-1-[(3S)-3-[5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]piperidin-1-yl]ethanone
CID 92597415
[4-(methoxymethyl)phenyl]-[(3S)-3-[5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]piperidin-1-yl]methanone
CID 92611482
3-(3-ethoxy-1,2-oxazol-5-yl)-1-[3-[5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]piperidin-1-yl]propan-1-one
CID 110236426
(3-methoxyphenyl)-[(3R)-3-[5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]piperidin-1-yl]methanone
CID 92599410
(3,5-dimethyl-1,2-oxazol-4-yl)-[3-[3-(trifluoromethyl)-1H-pyrazol-5-yl]piperidin-1-yl]methanone
CID 71926893
2-(3-methoxyphenyl)-1-[3-[5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]piperidin-1-yl]ethanone
CID 110236382
2-[(3S)-1,1-dioxothiolan-3-yl]-1-[(3S)-3-[5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]piperidin-1-yl]ethanone
CID 92571014
(3-ethyl-5-methyl-1,2-oxazol-4-yl)-[(3S)-3-(5-methyl-1,3-thiazol-2-yl)piperidin-1-yl]methanone
CID 125010254

Frequently Asked Questions

What is the IUPAC name of (3-ethyl-5-methyl-1,2-oxazol-4-yl)-[(3S)-3-[5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]piperidin-1-yl]methanone?
The IUPAC name of (3-ethyl-5-methyl-1,2-oxazol-4-yl)-[(3S)-3-[5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]piperidin-1-yl]methanone (CID 92588311) is (3-ethyl-5-methyl-1,2-oxazol-4-yl)-[(3S)-3-[5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]piperidin-1-yl]methanone.
What is the SMILES notation for (3-ethyl-5-methyl-1,2-oxazol-4-yl)-[(3S)-3-[5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]piperidin-1-yl]methanone?
The canonical SMILES for (3-ethyl-5-methyl-1,2-oxazol-4-yl)-[(3S)-3-[5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]piperidin-1-yl]methanone is CCc1noc(C)c1C(=O)N1CCC[C@H](c2cc3nc(C(F)(F)F)ccc3[nH]2)C1.
What is the InChIKey of (3-ethyl-5-methyl-1,2-oxazol-4-yl)-[(3S)-3-[5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]piperidin-1-yl]methanone?
The InChIKey is WPEAXJPLSHODBG-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H21F3N4O2/c1-3-13-18(11(2)29-26-13)19(28)27-8-4-5-12(10-27)15-9-16-14(24-15)6-7-17(25-16)20(21,22)23/h6-7,9,12,24H,3-5,8,10H2,1-2H3/t12-/m0/s1.
What are the key properties of (3-ethyl-5-methyl-1,2-oxazol-4-yl)-[(3S)-3-[5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]piperidin-1-yl]methanone?
(3-ethyl-5-methyl-1,2-oxazol-4-yl)-[(3S)-3-[5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]piperidin-1-yl]methanone has a molecular weight of 406.41 g/mol, XLogP of 4.46, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethyl-5-methyl-1,2-oxazol-4-yl)-[(3S)-3-[5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 92588311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).